3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile

C13H6Cl2FN5O2 — CID 91459150

IUPAC3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile
SMILESN#CC=Cc1cc(F)c(Nc2nc(Cl)ncc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H6Cl2FN5O2/c14-8-4-7(2-1-3-17)5-9(16)11(8)19-12-10(21(22)23)6-18-13(15)20-12/h1-2,4-6H,(H,18,19,20)
InChIKeyAJGSZCBGKADXHT-UHFFFAOYSA-N
MW354.13 g/mol
LogP4.11
Rot. Bonds4

About 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile

3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile (PubChem CID 91459150) has the molecular formula C13H6Cl2FN5O2 and a molecular weight of 354.13 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile
PubChem CID91459150
Molecular FormulaC13H6Cl2FN5O2
Molecular Weight354.13 g/mol
Exact Mass352.99
IUPAC Name3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile
SMILESN#CC=Cc1cc(F)c(Nc2nc(Cl)ncc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H6Cl2FN5O2/c14-8-4-7(2-1-3-17)5-9(16)11(8)19-12-10(21(22)23)6-18-13(15)20-12/h1-2,4-6H,(H,18,19,20)
InChIKeyAJGSZCBGKADXHT-UHFFFAOYSA-N
XLogP4.11
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile (CID 91459150) is 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile is N#CC=Cc1cc(F)c(Nc2nc(Cl)ncc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile?
The InChIKey is AJGSZCBGKADXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FN5O2/c14-8-4-7(2-1-3-17)5-9(16)11(8)19-12-10(21(22)23)6-18-13(15)20-12/h1-2,4-6H,(H,18,19,20).
What are the key properties of 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile?
3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile has a molecular weight of 354.13 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2-chloro-5-nitropyrimidin-4-yl)amino]-5-fluorophenyl]prop-2-enenitrile is sourced from PubChem (CID 91459150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).